CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28374_p7 (8185)

Formula C₂₇H₄₄NO

MW 398.65

InChIKey JVKYZPBMZPJNAJ-BUHHHPIYNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 29

Number_Rings 6

Number_Bonds 78

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 11

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.15

logP 5.8071

PSA 24.67

MR 127.16

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.60605

PM7_Total_Energy_ev -4387.68226

PM7_Electronic_Energy_ev -46081.15166

PM7_Dipole_Debye 17.56757

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.28

PM7_LUMO_Energy_ev -3.051

PM7_COSMO_Area_square_ang 415.35

PM7_COSMO_Volue_cubic_ang 537.16

PM7_Electron_Affinity_ev 3.051

PM7_Ionization_Energy_ev 11.28

PM7_Energy_Gap_ev 8.229

PM7_Global_Hardness_ev 4.1145

PM7_Global_Softness_ev 0.24304289707133309

PM7_Chemical_Potential_ev -7.1655

PM7_Electronigativity_ev 7.1655

PM7_Back_Donation_Energy_ev -1.028625

PM7_Electrophilicity_ev 6.239444677360554

OPENEYE_Name (1~{S},2~{S},7~{S},10~{R},11~{S},14~{S},15~{R},16~{S},17~{R},20~{S},22~{S},23~{S})-10,14,16,20-tetramethyl-22-azoniahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{17,22}]tetracos-4-en-7-ol

SMILES C1=C2CC(CCC2(C3CCC4(C(C3C1)CC5C4C(C6[NH+]5CC(CC6)C)C)C)C)O

Canonical_SMILES O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]3[C@@H]2[C@H](C)[C@@H]2[N@@H+]3C[C@H](CC2)C)C)C1)C

InChI 1/C27H43NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,29H,5,7-15H2,1-4H3/p+1/fC27H44NO/h28H/q+1

InChI_3D 1S/C27H43NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,29H,5,7-15H2,1-4H3/p+1/t16-,17+,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1

AuxInfo 1/1/N:24,25,26,27,6,1,3,7,8,5,9,10,4,11,12,17,18,2,21,13,14,15,19,20,16,22,23,28,29/F:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s6;;s8;s5;;;s3;s5s13;s11s13;;s6s12;s16;s7s18;s11s16;s4s8;s2s9s14;s10s15s16;s17;s18;s22;s23;s12s19s20;s21;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s29;s28;/rC:;-.5,-.866,0;1,0,0;-1.5,-.866,0;1.5,-2.5981,0;7.0608,-.3217,0;6.5608,-1.1877,0;-1.5,-2.5981,0;-.5,-2.5981,0;2.5,-2.5981,0;3.1691,-.1229,0;5.5608,.5443,0;1.5,-.866,0;1,-1.7321,0;2.5,-.866,0;3.9781,-1.5241,0;6.5608,.5443,0;4.8917,-1.9309,0;5.5608,-1.1877,0;4.0827,-.5296,0;-2,-1.7321,0;0,-1.7321,0;3,-1.7321,0;6.2569,2.2677,0;6.3075,-2.9595,0;-1,-1.7321,0;4.0286,-3.1478,0;5.0608,-.3217,0;-3.3406,-2.8569,0;-.25,.433,0;.9132,.4924,0;1.4698,.171,0;-1.9698,-.695,0;-1.4132,-.3736,0;1.5868,-3.0905,0;1.0302,-2.7691,0;7.4438,-.0003,0;7.4438,-.6431,0;7.0307,-1.3587,0;6.474,-1.6801,0;-1.4132,-3.0905,0;-1.9698,-2.7691,0;-.0302,-2.7691,0;-.5868,-3.0905,0;2.9698,-2.7691,0;2.4132,-3.0905,0;2.7646,.171,0;3.4191,.3101,0;5.091,.7153,0;5.6476,1.0367,0;1.75,-1.299,0;.75,-1.299,0;2.2966,-.4093,0;4.4112,-1.2741,0;7.0307,.7153,0;4.6417,-2.3639,0;5.8108,-.7547,0;3.6497,-.7796,0;-2.383,-1.4107,0;5.7645,2.1809,0;6.7493,2.3546,0;6.1701,2.7601,0;6.6014,-2.555,0;6.0136,-3.364,0;6.712,-3.2534,0;-1,-1.2321,0;-1,-2.2321,0;-1.5,-1.7321,0;3.6241,-3.4417,0;4.3225,-3.5523,0;4.4331,-2.8539,0;-3.8104,-2.6859,0;4.7669,.0828,0;

Duplicates ChEBI28374_p7;ChEBI166996;ChEBI180936_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28374_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28374_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28374_p7.sdf

Formula	C₂₇H₄₄NO
MW	398.65
InChIKey	JVKYZPBMZPJNAJ-BUHHHPIYNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	29
Number_Rings	6
Number_Bonds	78
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	11
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.15
logP	5.8071
PSA	24.67
MR	127.16
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.60605
PM7_Total_Energy_ev	-4387.68226
PM7_Electronic_Energy_ev	-46081.15166
PM7_Dipole_Debye	17.56757
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.28
PM7_LUMO_Energy_ev	-3.051
PM7_COSMO_Area_square_ang	415.35
PM7_COSMO_Volue_cubic_ang	537.16
PM7_Electron_Affinity_ev	3.051
PM7_Ionization_Energy_ev	11.28
PM7_Energy_Gap_ev	8.229
PM7_Global_Hardness_ev	4.1145
PM7_Global_Softness_ev	0.24304289707133309
PM7_Chemical_Potential_ev	-7.1655
PM7_Electronigativity_ev	7.1655
PM7_Back_Donation_Energy_ev	-1.028625
PM7_Electrophilicity_ev	6.239444677360554
OPENEYE_Name	(1~{S},2~{S},7~{S},10~{R},11~{S},14~{S},15~{R},16~{S},17~{R},20~{S},22~{S},23~{S})-10,14,16,20-tetramethyl-22-azoniahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{17,22}]tetracos-4-en-7-ol
SMILES	C1=C2CC(CCC2(C3CCC4(C(C3C1)CC5C4C(C6[NH+]5CC(CC6)C)C)C)C)O
Canonical_SMILES	O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]3[C@@H]2[C@H](C)[C@@H]2[N@@H+]3C[C@H](CC2)C)C)C1)C
InChI	1/C27H43NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,29H,5,7-15H2,1-4H3/p+1/fC27H44NO/h28H/q+1
InChI_3D	1S/C27H43NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,29H,5,7-15H2,1-4H3/p+1/t16-,17+,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1
AuxInfo	1/1/N:24,25,26,27,6,1,3,7,8,5,9,10,4,11,12,17,18,2,21,13,14,15,19,20,16,22,23,28,29/F:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s6;;s8;s5;;;s3;s5s13;s11s13;;s6s12;s16;s7s18;s11s16;s4s8;s2s9s14;s10s15s16;s17;s18;s22;s23;s12s19s20;s21;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s29;s28;/rC:;-.5,-.866,0;1,0,0;-1.5,-.866,0;1.5,-2.5981,0;7.0608,-.3217,0;6.5608,-1.1877,0;-1.5,-2.5981,0;-.5,-2.5981,0;2.5,-2.5981,0;3.1691,-.1229,0;5.5608,.5443,0;1.5,-.866,0;1,-1.7321,0;2.5,-.866,0;3.9781,-1.5241,0;6.5608,.5443,0;4.8917,-1.9309,0;5.5608,-1.1877,0;4.0827,-.5296,0;-2,-1.7321,0;0,-1.7321,0;3,-1.7321,0;6.2569,2.2677,0;6.3075,-2.9595,0;-1,-1.7321,0;4.0286,-3.1478,0;5.0608,-.3217,0;-3.3406,-2.8569,0;-.25,.433,0;.9132,.4924,0;1.4698,.171,0;-1.9698,-.695,0;-1.4132,-.3736,0;1.5868,-3.0905,0;1.0302,-2.7691,0;7.4438,-.0003,0;7.4438,-.6431,0;7.0307,-1.3587,0;6.474,-1.6801,0;-1.4132,-3.0905,0;-1.9698,-2.7691,0;-.0302,-2.7691,0;-.5868,-3.0905,0;2.9698,-2.7691,0;2.4132,-3.0905,0;2.7646,.171,0;3.4191,.3101,0;5.091,.7153,0;5.6476,1.0367,0;1.75,-1.299,0;.75,-1.299,0;2.2966,-.4093,0;4.4112,-1.2741,0;7.0307,.7153,0;4.6417,-2.3639,0;5.8108,-.7547,0;3.6497,-.7796,0;-2.383,-1.4107,0;5.7645,2.1809,0;6.7493,2.3546,0;6.1701,2.7601,0;6.6014,-2.555,0;6.0136,-3.364,0;6.712,-3.2534,0;-1,-1.2321,0;-1,-2.2321,0;-1.5,-1.7321,0;3.6241,-3.4417,0;4.3225,-3.5523,0;4.4331,-2.8539,0;-3.8104,-2.6859,0;4.7669,.0828,0;
Duplicates	ChEBI28374_p7;ChEBI166996;ChEBI180936_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28374_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28374_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28374_p7.sdf