CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9951_p7 (4560)

Formula C₂₇H₄₀NO₂

MW 410.62

InChIKey MALFODICFSIXPO-DHKRZBRYNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.25

logP 5.1375

PSA 57.07

MR 128.838

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.12495

PM7_Total_Energy_ev -4628.17461

PM7_Electronic_Energy_ev -45796.15971

PM7_Dipole_Debye 19.9673

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.154

PM7_LUMO_Energy_ev -3.377

PM7_COSMO_Area_square_ang 433.16

PM7_COSMO_Volue_cubic_ang 538.17

PM7_Electron_Affinity_ev 3.377

PM7_Ionization_Energy_ev 11.154

PM7_Energy_Gap_ev 7.777

PM7_Global_Hardness_ev 3.8885

PM7_Global_Softness_ev 0.25716857400025717

PM7_Chemical_Potential_ev -7.2655

PM7_Electronigativity_ev 7.2655

PM7_Back_Donation_Energy_ev -0.972125

PM7_Electrophilicity_ev 6.7876417963224895

OPENEYE_Name (2~{S},3~{R},5~{S})-2-[(1~{S})-1-[(3~{S},6~{a}~{R},11~{a}~{S},11~{b}~{R})-3-hydroxy-10,11~{b}-dimethyl-1,2,3,4,6,6~{a},11,11~{a}-octahydrobenzo[a]fluoren-9-yl]ethyl]-5-methyl-piperidin-1-ium-3-ol

SMILES c1cc(c(c2c1C3CC=C4CC(CCC4(C3C2)C)O)C)C(C5C(CC(C[NH2+]5)C)O)C

Canonical_SMILES C[C@@H]1C[NH2+][C@H]([C@@H](C1)O)[C@H](c1ccc2c(c1C)C[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C

InChI 1/C27H39NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h5,7-8,15,17,19,22,24-26,28-30H,6,9-14H2,1-4H3/p+1/fC27H40NO2/h28H/q+1

InChI_3D 1S/C27H39NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h5,7-8,15,17,19,22,24-26,28-30H,6,9-14H2,1-4H3/p+1/t15-,17-,19-,22-,24-,25+,26-,27-/m0/s1

AuxInfo 1/1/N:24,23,26,25,7,10,2,1,12,13,14,11,9,15,18,6,27,8,19,5,3,16,4,17,20,21,22,28,29,30/F:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;d7;s4;s7;s8;;s12;;;s3s10;s9s16;s14s15;s11s12;s14;s20;s8s13s17;s6;s18;s22;;s5s21s26;s15s21;s19;s20;s1;s2;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s28;s29;s30;s28;/rC:3.4263,5.9096,0;3.0798,4.9615,0;2.7812,6.6839,0;1.782,6.5148,0;2.0775,4.7869,0;1.4309,5.5666,0;2.1839,10.1367,0;1.1815,9.9569,0;1.1268,7.2829,0;2.8315,9.3576,0;.5367,10.7254,0;-.7951,9.6013,0;-.148,8.8368,0;;-.8675,1.5027,0;2.4815,8.4091,0;1.4825,8.2388,0;-.8675,.4975,0;-.4533,10.5509,0;.8675,.4975,0;.8675,1.5027,0;.8365,9.0124,0;.4451,5.3986,0;-1.4629,-1.1481,0;.1934,9.7782,0;2.4108,2.7991,0;1.4725,3.1448,0;0,2.0104,0;-2.1775,10.8507,0;2.5912,.7997,0;3.9189,5.9952,0;3.4005,4.5779,0;2.3553,10.6064,0;.8065,6.8989,0;.6943,7.5338,0;3.1547,9.7392,0;3.2634,9.1057,0;.3657,11.1953,0;.9697,10.9754,0;-1.115,9.217,0;-1.2291,9.8497,0;.0243,8.3674,0;-.5801,8.5852,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;2.5671,7.9165,0;1.6554,8.7079,0;-1.36,.5838,0;-.4539,11.0509,0;1.0376,.0273,0;1.3597,1.4149,0;.5291,4.9057,0;.3611,5.8915,0;-.0478,5.3146,0;-.9927,-1.3182,0;-1.633,-1.6183,0;-1.933,-.978,0;.5762,10.0998,0;-.1895,9.4566,0;-.1282,10.1611,0;2.238,2.3299,0;2.5837,3.2683,0;2.88,2.6262,0;1.0033,3.3177,0;-.3221,2.3928,0;-2.3496,11.3202,0;2.9122,.4164,0;.3221,2.3928,0;

Duplicates ChEBI9951_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9951_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9951_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9951_p7.sdf

Formula	C₂₇H₄₀NO₂
MW	410.62
InChIKey	MALFODICFSIXPO-DHKRZBRYNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.25
logP	5.1375
PSA	57.07
MR	128.838
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.12495
PM7_Total_Energy_ev	-4628.17461
PM7_Electronic_Energy_ev	-45796.15971
PM7_Dipole_Debye	19.9673
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.154
PM7_LUMO_Energy_ev	-3.377
PM7_COSMO_Area_square_ang	433.16
PM7_COSMO_Volue_cubic_ang	538.17
PM7_Electron_Affinity_ev	3.377
PM7_Ionization_Energy_ev	11.154
PM7_Energy_Gap_ev	7.777
PM7_Global_Hardness_ev	3.8885
PM7_Global_Softness_ev	0.25716857400025717
PM7_Chemical_Potential_ev	-7.2655
PM7_Electronigativity_ev	7.2655
PM7_Back_Donation_Energy_ev	-0.972125
PM7_Electrophilicity_ev	6.7876417963224895
OPENEYE_Name	(2~{S},3~{R},5~{S})-2-[(1~{S})-1-[(3~{S},6~{a}~{R},11~{a}~{S},11~{b}~{R})-3-hydroxy-10,11~{b}-dimethyl-1,2,3,4,6,6~{a},11,11~{a}-octahydrobenzo[a]fluoren-9-yl]ethyl]-5-methyl-piperidin-1-ium-3-ol
SMILES	c1cc(c(c2c1C3CC=C4CC(CCC4(C3C2)C)O)C)C(C5C(CC(C[NH2+]5)C)O)C
Canonical_SMILES	C[C@@H]1C[NH2+][C@H]([C@@H](C1)O)[C@H](c1ccc2c(c1C)C[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C
InChI	1/C27H39NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h5,7-8,15,17,19,22,24-26,28-30H,6,9-14H2,1-4H3/p+1/fC27H40NO2/h28H/q+1
InChI_3D	1S/C27H39NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h5,7-8,15,17,19,22,24-26,28-30H,6,9-14H2,1-4H3/p+1/t15-,17-,19-,22-,24-,25+,26-,27-/m0/s1
AuxInfo	1/1/N:24,23,26,25,7,10,2,1,12,13,14,11,9,15,18,6,27,8,19,5,3,16,4,17,20,21,22,28,29,30/F:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;d7;s4;s7;s8;;s12;;;s3s10;s9s16;s14s15;s11s12;s14;s20;s8s13s17;s6;s18;s22;;s5s21s26;s15s21;s19;s20;s1;s2;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s28;s29;s30;s28;/rC:3.4263,5.9096,0;3.0798,4.9615,0;2.7812,6.6839,0;1.782,6.5148,0;2.0775,4.7869,0;1.4309,5.5666,0;2.1839,10.1367,0;1.1815,9.9569,0;1.1268,7.2829,0;2.8315,9.3576,0;.5367,10.7254,0;-.7951,9.6013,0;-.148,8.8368,0;;-.8675,1.5027,0;2.4815,8.4091,0;1.4825,8.2388,0;-.8675,.4975,0;-.4533,10.5509,0;.8675,.4975,0;.8675,1.5027,0;.8365,9.0124,0;.4451,5.3986,0;-1.4629,-1.1481,0;.1934,9.7782,0;2.4108,2.7991,0;1.4725,3.1448,0;0,2.0104,0;-2.1775,10.8507,0;2.5912,.7997,0;3.9189,5.9952,0;3.4005,4.5779,0;2.3553,10.6064,0;.8065,6.8989,0;.6943,7.5338,0;3.1547,9.7392,0;3.2634,9.1057,0;.3657,11.1953,0;.9697,10.9754,0;-1.115,9.217,0;-1.2291,9.8497,0;.0243,8.3674,0;-.5801,8.5852,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;2.5671,7.9165,0;1.6554,8.7079,0;-1.36,.5838,0;-.4539,11.0509,0;1.0376,.0273,0;1.3597,1.4149,0;.5291,4.9057,0;.3611,5.8915,0;-.0478,5.3146,0;-.9927,-1.3182,0;-1.633,-1.6183,0;-1.933,-.978,0;.5762,10.0998,0;-.1895,9.4566,0;-.1282,10.1611,0;2.238,2.3299,0;2.5837,3.2683,0;2.88,2.6262,0;1.0033,3.3177,0;-.3221,2.3928,0;-2.3496,11.3202,0;2.9122,.4164,0;.3221,2.3928,0;
Duplicates	ChEBI9951_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9951_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9951_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9951_p7.sdf