CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196871_p7 (2539716)

Formula C₃₄H₅₈NO

MW 496.84

InChIKey GSEMZXGWAQPWGZ-YWXXSYOXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 94

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 98

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 9

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 8.76

logP 8.6845

PSA 13.67

MR 161.853

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.59928

PM7_Total_Energy_ev -5434.77534

PM7_Electronic_Energy_ev -66781.33246

PM7_Dipole_Debye 18.63577

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.342

PM7_LUMO_Energy_ev -3.801

PM7_COSMO_Area_square_ang 503.9

PM7_COSMO_Volue_cubic_ang 695.57

PM7_Electron_Affinity_ev 3.801

PM7_Ionization_Energy_ev 11.342

PM7_Energy_Gap_ev 7.541

PM7_Global_Hardness_ev 3.7705

PM7_Global_Softness_ev 0.2652168147460549

PM7_Chemical_Potential_ev -7.5715

PM7_Electronigativity_ev 7.5715

PM7_Back_Donation_Energy_ev -0.942625

PM7_Electrophilicity_ev 7.6021233589709585

OPENEYE_Name 4-[3-[(3~{S},4~{S},5~{R},8~{R},9~{R},10~{R},13~{R},14~{R},15~{R})-3,15-diisopropenyl-4,9,10,13-tetramethyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-4-yl]propyl]morpholin-4-ium

SMILES C=C(C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC(C4(C)CCC[NH+]5CCOCC5)C(=C)C)C)C)C

Canonical_SMILES CC(=C)[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC[NH+]1CCOCC1)CC[C@H]1[C@@]2(C)CC[C@@]2([C@@H]1[C@@H](CC2)C(=C)C)C)C

InChI 1/C34H57NO/c1-24(2)26-12-15-31(5)17-18-33(7)28(30(26)31)10-11-29-32(6,14-9-19-35-20-22-36-23-21-35)27(25(3)4)13-16-34(29,33)8/h26-30H,1,3,9-23H2,2,4-8H3/p+1/fC34H58NO/h35H/q+1

InChI_3D 1S/C34H57NO/c1-24(2)26-12-15-31(5)17-18-33(7)28(30(26)31)10-11-29-32(6,14-9-19-35-20-22-36-23-21-35)27(25(3)4)13-16-34(29,33)8/h26-30H,1,3,9-23H2,2,4-8H3/p+1/t26-,27-,28+,29+,30+,31+,32-,33+,34+/m0/s1

AuxInfo 1/1/N:1,26,2,27,28,31,29,30,33,7,8,5,6,32,9,10,11,12,34,13,14,15,16,3,4,17,18,19,20,21,22,25,23,24,35,36/E:(20,21)(22,23)/F:m/E:m/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s7;s5;s6;;s11;;;s13;s14;s3s5;s4s6;s7;s8;s17s19;s9s11s21;s12s19;s10s20s23;s18s20;s3;s4;s22;s23;s24;s25;s25;s32;s33;s13s14s34;s15s16;s1;s1;s2;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;/rC:5.9106,-12.5758,0;6.6256,-2.1301,0;5.1465,-11.9307,0;5.6407,-2.303,0;6.4498,-10.3866,0;6.031,-4.1233,0;4.4339,-7.3683,0;4.0932,-6.4229,0;7.1068,-9.6158,0;6.3788,-5.0668,0;7.4086,-7.8977,0;7.0662,-6.9453,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;5.4556,-10.2082,0;5.0409,-3.947,0;5.4229,-7.5456,0;4.7363,-5.6572,0;5.7636,-8.4918,0;6.7577,-8.6702,0;6.0737,-6.7731,0;5.7266,-5.8322,0;4.3988,-4.7142,0;4.2057,-12.2699,0;4.9985,-1.5364,0;6.1155,-9.4368,0;5.0887,-6.6006,0;5.3883,-4.8912,0;2.8805,-5.5844,0;3.2752,-3.3725,0;2.6331,-2.6058,0;1.9911,-1.8392,0;.8675,-.4975,0;.8675,1.5129,0;6.3809,-12.4062,0;5.8222,-13.0679,0;6.9467,-2.5133,0;6.797,-1.6603,0;6.8812,-10.6393,0;6.2766,-10.8556,0;6.0308,-3.6233,0;6.5232,-4.0354,0;4.4324,-7.8683,0;3.9412,-7.4536,0;3.6596,-6.6719,0;3.7723,-6.0394,0;7.5397,-9.3655,0;7.4268,-9.9999,0;6.8118,-4.8167,0;6.6988,-5.451,0;7.8424,-7.6491,0;7.729,-8.2815,0;7.0659,-6.4453,0;7.5587,-6.8593,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;4.9634,-10.1199,0;4.6079,-3.6971,0;5.9151,-7.6338,0;5.0588,-5.2751,0;5.2654,-8.5338,0;4.0361,-11.7995,0;4.3753,-12.7402,0;3.7354,-12.4394,0;4.6152,-1.8575,0;5.3818,-1.2153,0;4.6774,-1.1532,0;6.4988,-9.7578,0;5.7323,-9.1157,0;5.7945,-9.82,0;5.0024,-7.0931,0;5.1749,-6.1081,0;4.5961,-6.5144,0;4.9178,-5.0603,0;5.8589,-4.722,0;5.2192,-4.4206,0;2.6318,-5.1506,0;3.1291,-6.0182,0;2.4467,-5.833,0;2.8918,-3.6935,0;3.6585,-3.0515,0;2.2498,-2.9269,0;3.0165,-2.2848,0;1.6077,-2.1602,0;2.3744,-1.5181,0;.5465,-.8808,0;

Duplicates CHEMBL5196871_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196871_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196871_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196871_p7.sdf

Formula	C₃₄H₅₈NO
MW	496.84
InChIKey	GSEMZXGWAQPWGZ-YWXXSYOXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	94
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	98
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	9
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	8.76
logP	8.6845
PSA	13.67
MR	161.853
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.59928
PM7_Total_Energy_ev	-5434.77534
PM7_Electronic_Energy_ev	-66781.33246
PM7_Dipole_Debye	18.63577
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.342
PM7_LUMO_Energy_ev	-3.801
PM7_COSMO_Area_square_ang	503.9
PM7_COSMO_Volue_cubic_ang	695.57
PM7_Electron_Affinity_ev	3.801
PM7_Ionization_Energy_ev	11.342
PM7_Energy_Gap_ev	7.541
PM7_Global_Hardness_ev	3.7705
PM7_Global_Softness_ev	0.2652168147460549
PM7_Chemical_Potential_ev	-7.5715
PM7_Electronigativity_ev	7.5715
PM7_Back_Donation_Energy_ev	-0.942625
PM7_Electrophilicity_ev	7.6021233589709585
OPENEYE_Name	4-[3-[(3~{S},4~{S},5~{R},8~{R},9~{R},10~{R},13~{R},14~{R},15~{R})-3,15-diisopropenyl-4,9,10,13-tetramethyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-4-yl]propyl]morpholin-4-ium
SMILES	C=C(C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC(C4(C)CCC[NH+]5CCOCC5)C(=C)C)C)C)C
Canonical_SMILES	CC(=C)[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC[NH+]1CCOCC1)CC[C@H]1[C@@]2(C)CC[C@@]2([C@@H]1[C@@H](CC2)C(=C)C)C)C
InChI	1/C34H57NO/c1-24(2)26-12-15-31(5)17-18-33(7)28(30(26)31)10-11-29-32(6,14-9-19-35-20-22-36-23-21-35)27(25(3)4)13-16-34(29,33)8/h26-30H,1,3,9-23H2,2,4-8H3/p+1/fC34H58NO/h35H/q+1
InChI_3D	1S/C34H57NO/c1-24(2)26-12-15-31(5)17-18-33(7)28(30(26)31)10-11-29-32(6,14-9-19-35-20-22-36-23-21-35)27(25(3)4)13-16-34(29,33)8/h26-30H,1,3,9-23H2,2,4-8H3/p+1/t26-,27-,28+,29+,30+,31+,32-,33+,34+/m0/s1
AuxInfo	1/1/N:1,26,2,27,28,31,29,30,33,7,8,5,6,32,9,10,11,12,34,13,14,15,16,3,4,17,18,19,20,21,22,25,23,24,35,36/E:(20,21)(22,23)/F:m/E:m/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s7;s5;s6;;s11;;;s13;s14;s3s5;s4s6;s7;s8;s17s19;s9s11s21;s12s19;s10s20s23;s18s20;s3;s4;s22;s23;s24;s25;s25;s32;s33;s13s14s34;s15s16;s1;s1;s2;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;/rC:5.9106,-12.5758,0;6.6256,-2.1301,0;5.1465,-11.9307,0;5.6407,-2.303,0;6.4498,-10.3866,0;6.031,-4.1233,0;4.4339,-7.3683,0;4.0932,-6.4229,0;7.1068,-9.6158,0;6.3788,-5.0668,0;7.4086,-7.8977,0;7.0662,-6.9453,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;5.4556,-10.2082,0;5.0409,-3.947,0;5.4229,-7.5456,0;4.7363,-5.6572,0;5.7636,-8.4918,0;6.7577,-8.6702,0;6.0737,-6.7731,0;5.7266,-5.8322,0;4.3988,-4.7142,0;4.2057,-12.2699,0;4.9985,-1.5364,0;6.1155,-9.4368,0;5.0887,-6.6006,0;5.3883,-4.8912,0;2.8805,-5.5844,0;3.2752,-3.3725,0;2.6331,-2.6058,0;1.9911,-1.8392,0;.8675,-.4975,0;.8675,1.5129,0;6.3809,-12.4062,0;5.8222,-13.0679,0;6.9467,-2.5133,0;6.797,-1.6603,0;6.8812,-10.6393,0;6.2766,-10.8556,0;6.0308,-3.6233,0;6.5232,-4.0354,0;4.4324,-7.8683,0;3.9412,-7.4536,0;3.6596,-6.6719,0;3.7723,-6.0394,0;7.5397,-9.3655,0;7.4268,-9.9999,0;6.8118,-4.8167,0;6.6988,-5.451,0;7.8424,-7.6491,0;7.729,-8.2815,0;7.0659,-6.4453,0;7.5587,-6.8593,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;4.9634,-10.1199,0;4.6079,-3.6971,0;5.9151,-7.6338,0;5.0588,-5.2751,0;5.2654,-8.5338,0;4.0361,-11.7995,0;4.3753,-12.7402,0;3.7354,-12.4394,0;4.6152,-1.8575,0;5.3818,-1.2153,0;4.6774,-1.1532,0;6.4988,-9.7578,0;5.7323,-9.1157,0;5.7945,-9.82,0;5.0024,-7.0931,0;5.1749,-6.1081,0;4.5961,-6.5144,0;4.9178,-5.0603,0;5.8589,-4.722,0;5.2192,-4.4206,0;2.6318,-5.1506,0;3.1291,-6.0182,0;2.4467,-5.833,0;2.8918,-3.6935,0;3.6585,-3.0515,0;2.2498,-2.9269,0;3.0165,-2.2848,0;1.6077,-2.1602,0;2.3744,-1.5181,0;.5465,-.8808,0;
Duplicates	CHEMBL5196871_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196871_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196871_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196871_p7.sdf