CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180836_s0 (96618)

Formula C₄₀H₆₂O

MW 558.93

InChIKey URWDEZYCMUWBPQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 103

Number_Heavy_Atoms 41

Number_Rings 1

Number_Bonds 103

Rotat_Bonds 19

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 2

XLogP3 0

XLogP 9.14

logP 12.8212

PSA 12.53

MR 189.137

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.74747

PM7_Total_Energy_ev -6044.0699

PM7_Electronic_Energy_ev -76455.66584

PM7_Dipole_Debye 2.61442

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.038

PM7_LUMO_Energy_ev -0.078

PM7_COSMO_Area_square_ang 556.69

PM7_COSMO_Volue_cubic_ang 885.1

PM7_Electron_Affinity_ev 0.078

PM7_Ionization_Energy_ev 8.038

PM7_Energy_Gap_ev 7.96

PM7_Global_Hardness_ev 3.98

PM7_Global_Softness_ev 0.25125628140703515

PM7_Chemical_Potential_ev -4.058

PM7_Electronigativity_ev 4.058

PM7_Back_Donation_Energy_ev -0.995

PM7_Electrophilicity_ev 2.06876432160804

OPENEYE_Name (3~{R})-3-[(3~{E},7~{E},9~{Z},11~{Z},13~{E},15~{Z},19~{E},23~{E})-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,9,11,13,15,19,23,27-nonaenyl]-2,2-dimethyl-oxirane

SMILES C(=CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C=C(C=CC=C(C)CCC=C(C)CCC1C(O1)(C)C)C

Canonical_SMILES C/C(=C/C=C/C=C(C=C/C=C(/CC/C=C(/CC[C@H]1OC1(C)C)C)C)/C)/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C

InChI 1/C40H62O/c1-32(2)18-13-21-35(5)24-16-27-36(6)25-14-22-33(3)19-11-12-20-34(4)23-15-26-37(7)28-17-29-38(8)30-31-39-40(9,10)41-39/h11-12,15,18-20,23-26,29,39H,13-14,16-17,21-22,27-28,30-31H2,1-10H3

InChI_3D 1S/C40H62O/c1-32(2)18-13-21-35(5)24-16-27-36(6)25-14-22-33(3)19-11-12-20-34(4)23-15-26-37(7)28-17-29-38(8)30-31-39-40(9,10)41-39/h11-12,15,18-20,23-26,29,39H,13-14,16-17,21-22,27-28,30-31H2,1-10H3/b12-11+,23-15-,33-19-,34-20-,35-24+,36-25+,37-26+,38-29+/t39-/m1/s1

AuxInfo 1/0/N:24,25,22,21,27,26,23,28,29,30,2,1,31,32,3,34,33,8,6,5,37,35,4,10,9,7,38,36,11,39,40,15,13,12,17,16,14,18,19,20,41/E:(1,2)(9,10)/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;s2;s3;;;;;s4w5;w6;w7;d8;w9;w10;w11;;s19;s12;s13;s14;s15;s15;s16;s17;s18;s20;s20;s8;s9;s11;s10;s13s32;s14s33;s17s31;s16s34;s18;s19s39;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;/rC:-4.798,-7.2787,0;-5.7376,-7.621,0;-1.9793,-6.2516,0;-2.9189,-6.5939,0;-4.0317,-7.9212,0;-6.5039,-6.9785,0;-1.213,-6.8941,0;-10.9553,-12.2874,0;-7.9633,-10.2755,0;-7.7169,-13.8726,0;.2464,-3.5971,0;-3.0922,-7.5788,0;-7.4434,-7.3209,0;-.2735,-6.5517,0;-10.782,-11.3026,0;-7.197,-10.918,0;-8.6565,-14.215,0;-.5199,-2.9546,0;;1,0,0;-2.3259,-8.2213,0;-8.2097,-6.6784,0;.4928,-7.1942,0;-11.5483,-10.6601,0;-9.8425,-10.9602,0;-6.2575,-10.5756,0;-8.8298,-15.1998,0;-1.4594,-3.297,0;2.6449,.5973,0;1.3033,-1.7235,0;-10.189,-12.9299,0;-7.79,-9.2906,0;.0731,-4.582,0;-7.5436,-12.8877,0;-7.6167,-8.3057,0;-.1002,-5.5669,0;-9.4228,-13.5725,0;-7.3703,-11.9029,0;-.3466,-1.9697,0;-.1733,-.9849,0;.5,.8682,0;-4.7114,-6.7862,0;-5.8242,-8.1135,0;-1.8927,-5.7591,0;-3.302,-6.2727,0;-4.1184,-8.4136,0;-6.4172,-6.4861,0;-1.2997,-7.3865,0;-11.4251,-12.4586,0;-8.4331,-10.4467,0;-7.3338,-14.1939,0;.7162,-3.4259,0;-.47,.1707,0;-2.0046,-7.8382,0;-2.6472,-8.6045,0;-1.9428,-8.5426,0;-7.8885,-6.2952,0;-8.531,-7.0615,0;-8.5929,-6.3571,0;.1715,-7.5774,0;.8141,-6.8111,0;.8759,-7.5155,0;-11.8696,-11.0432,0;-11.227,-10.2769,0;-11.9314,-10.3388,0;-10.0136,-10.4904,0;-9.6713,-11.43,0;-9.3727,-10.789,0;-6.4287,-10.1059,0;-6.0863,-11.0454,0;-5.7877,-10.4045,0;-8.3373,-15.2865,0;-9.3222,-15.1132,0;-8.9164,-15.6923,0;-1.2883,-3.7668,0;-1.6306,-2.8272,0;-1.9292,-3.4682,0;2.4742,1.0673,0;2.8156,.1274,0;3.1149,.768,0;1.7957,-1.6369,0;.8108,-1.8102,0;1.3899,-2.216,0;-10.5103,-13.3131,0;-9.8678,-12.5468,0;-7.2976,-9.3773,0;-8.2825,-9.204,0;.5655,-4.6686,0;-.4193,-4.4953,0;-8.0361,-12.8011,0;-7.0512,-12.9744,0;-8.1092,-8.2191,0;-7.1243,-8.3924,0;.3923,-5.6535,0;-.5926,-5.4802,0;-9.1015,-13.1893,0;-9.744,-13.9556,0;-6.8779,-11.9895,0;-7.8628,-11.8162,0;-.839,-1.8831,0;.1459,-2.0564,0;.3191,-1.0715,0;-.6657,-.8982,0;

Duplicates ChEBI180836_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180836_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180836_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180836_s0.sdf

Formula	C₄₀H₆₂O
MW	558.93
InChIKey	URWDEZYCMUWBPQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	103
Number_Heavy_Atoms	41
Number_Rings	1
Number_Bonds	103
Rotat_Bonds	19
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	2
XLogP3	0
XLogP	9.14
logP	12.8212
PSA	12.53
MR	189.137
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.74747
PM7_Total_Energy_ev	-6044.0699
PM7_Electronic_Energy_ev	-76455.66584
PM7_Dipole_Debye	2.61442
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.038
PM7_LUMO_Energy_ev	-0.078
PM7_COSMO_Area_square_ang	556.69
PM7_COSMO_Volue_cubic_ang	885.1
PM7_Electron_Affinity_ev	0.078
PM7_Ionization_Energy_ev	8.038
PM7_Energy_Gap_ev	7.96
PM7_Global_Hardness_ev	3.98
PM7_Global_Softness_ev	0.25125628140703515
PM7_Chemical_Potential_ev	-4.058
PM7_Electronigativity_ev	4.058
PM7_Back_Donation_Energy_ev	-0.995
PM7_Electrophilicity_ev	2.06876432160804
OPENEYE_Name	(3~{R})-3-[(3~{E},7~{E},9~{Z},11~{Z},13~{E},15~{Z},19~{E},23~{E})-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,9,11,13,15,19,23,27-nonaenyl]-2,2-dimethyl-oxirane
SMILES	C(=CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C=C(C=CC=C(C)CCC=C(C)CCC1C(O1)(C)C)C
Canonical_SMILES	C/C(=C/C=C/C=C(C=C/C=C(/CC/C=C(/CC[C@H]1OC1(C)C)C)C)/C)/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C
InChI	1/C40H62O/c1-32(2)18-13-21-35(5)24-16-27-36(6)25-14-22-33(3)19-11-12-20-34(4)23-15-26-37(7)28-17-29-38(8)30-31-39-40(9,10)41-39/h11-12,15,18-20,23-26,29,39H,13-14,16-17,21-22,27-28,30-31H2,1-10H3
InChI_3D	1S/C40H62O/c1-32(2)18-13-21-35(5)24-16-27-36(6)25-14-22-33(3)19-11-12-20-34(4)23-15-26-37(7)28-17-29-38(8)30-31-39-40(9,10)41-39/h11-12,15,18-20,23-26,29,39H,13-14,16-17,21-22,27-28,30-31H2,1-10H3/b12-11+,23-15-,33-19-,34-20-,35-24+,36-25+,37-26+,38-29+/t39-/m1/s1
AuxInfo	1/0/N:24,25,22,21,27,26,23,28,29,30,2,1,31,32,3,34,33,8,6,5,37,35,4,10,9,7,38,36,11,39,40,15,13,12,17,16,14,18,19,20,41/E:(1,2)(9,10)/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;s2;s3;;;;;s4w5;w6;w7;d8;w9;w10;w11;;s19;s12;s13;s14;s15;s15;s16;s17;s18;s20;s20;s8;s9;s11;s10;s13s32;s14s33;s17s31;s16s34;s18;s19s39;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;/rC:-4.798,-7.2787,0;-5.7376,-7.621,0;-1.9793,-6.2516,0;-2.9189,-6.5939,0;-4.0317,-7.9212,0;-6.5039,-6.9785,0;-1.213,-6.8941,0;-10.9553,-12.2874,0;-7.9633,-10.2755,0;-7.7169,-13.8726,0;.2464,-3.5971,0;-3.0922,-7.5788,0;-7.4434,-7.3209,0;-.2735,-6.5517,0;-10.782,-11.3026,0;-7.197,-10.918,0;-8.6565,-14.215,0;-.5199,-2.9546,0;;1,0,0;-2.3259,-8.2213,0;-8.2097,-6.6784,0;.4928,-7.1942,0;-11.5483,-10.6601,0;-9.8425,-10.9602,0;-6.2575,-10.5756,0;-8.8298,-15.1998,0;-1.4594,-3.297,0;2.6449,.5973,0;1.3033,-1.7235,0;-10.189,-12.9299,0;-7.79,-9.2906,0;.0731,-4.582,0;-7.5436,-12.8877,0;-7.6167,-8.3057,0;-.1002,-5.5669,0;-9.4228,-13.5725,0;-7.3703,-11.9029,0;-.3466,-1.9697,0;-.1733,-.9849,0;.5,.8682,0;-4.7114,-6.7862,0;-5.8242,-8.1135,0;-1.8927,-5.7591,0;-3.302,-6.2727,0;-4.1184,-8.4136,0;-6.4172,-6.4861,0;-1.2997,-7.3865,0;-11.4251,-12.4586,0;-8.4331,-10.4467,0;-7.3338,-14.1939,0;.7162,-3.4259,0;-.47,.1707,0;-2.0046,-7.8382,0;-2.6472,-8.6045,0;-1.9428,-8.5426,0;-7.8885,-6.2952,0;-8.531,-7.0615,0;-8.5929,-6.3571,0;.1715,-7.5774,0;.8141,-6.8111,0;.8759,-7.5155,0;-11.8696,-11.0432,0;-11.227,-10.2769,0;-11.9314,-10.3388,0;-10.0136,-10.4904,0;-9.6713,-11.43,0;-9.3727,-10.789,0;-6.4287,-10.1059,0;-6.0863,-11.0454,0;-5.7877,-10.4045,0;-8.3373,-15.2865,0;-9.3222,-15.1132,0;-8.9164,-15.6923,0;-1.2883,-3.7668,0;-1.6306,-2.8272,0;-1.9292,-3.4682,0;2.4742,1.0673,0;2.8156,.1274,0;3.1149,.768,0;1.7957,-1.6369,0;.8108,-1.8102,0;1.3899,-2.216,0;-10.5103,-13.3131,0;-9.8678,-12.5468,0;-7.2976,-9.3773,0;-8.2825,-9.204,0;.5655,-4.6686,0;-.4193,-4.4953,0;-8.0361,-12.8011,0;-7.0512,-12.9744,0;-8.1092,-8.2191,0;-7.1243,-8.3924,0;.3923,-5.6535,0;-.5926,-5.4802,0;-9.1015,-13.1893,0;-9.744,-13.9556,0;-6.8779,-11.9895,0;-7.8628,-11.8162,0;-.839,-1.8831,0;.1459,-2.0564,0;.3191,-1.0715,0;-.6657,-.8982,0;
Duplicates	ChEBI180836_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180836_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180836_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180836_s0.sdf